3-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propanoic acid

• ChemBase编号: 582932
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: C12(N(CCN(C1)CCC(=O)O)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCC(=O)O)CCN2C
• InChI: InChI=1S/C15H27N3O3/c1-3-18-9-7-15(6-4-13(18)19)12-17(8-5-14(20)21)11-10-16(15)2/h3-12H2,1-2H3,(H,20,21)
• InChIKey: ZMPUXRHLSSTDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propanoic acid
• IUPAC传统名: 3-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propanoic acid
• 别名: 3-(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.1498125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1193135
• LogD (pH = 7.4): -3.1092017
• Log P: -3.1065204
• 摩尔折射率: 81.1816 cm^3
• 极化性: 31.694952 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.76
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4